TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 558.547 | Formula: C25H33F3N4O7
H donors: 3 H acceptors: 6 LogP: -0.46 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C(F)(F)F.COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)Cc1ccccc1)CN(C(=O)NC(C)C)C
InChi: 1S/C23H32N4O5.C2HF3O2/c1-6-23(21(30)32-5)18-17(16(25-23)13-26(4)22(31)24-14(2)3)19(28)27(20(18)29)12-15-10-8-7-9-11-15;3-2(4,5)1(6)7/h7-11,14,16-18,25H,6,12-13H2,1-5H3,(H,24,31);(H,6,7)/t16-,17+,18-,23-;/m1./s1
InChiKey: MBIXHMVTZKZGQX-SUUZZYOJSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Toxoplasma gondii	ABC1 family protein	0.0038	0.1	0.5
Brugia malayi	photoreceptor-specific nuclear receptor	0.0022	0.0283	0.0436
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.007	0.2392	0.3688
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0581	0.0895
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0038	0.1	0.1132
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1	0.1542
Echinococcus granulosus	lamin dm0	0.0028	0.0581	0.037
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0283	0.0436
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0355	0.1351
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0355	0.1351
Echinococcus granulosus	lamin	0.0028	0.0581	0.037
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0022	0.0283	0.0436
Echinococcus multilocularis	dna polymerase eta	0.0023	0.0355	0.009
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0355	0.1351
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0581	0.0895
Giardia lamblia	Transglutaminase/protease, putative	0.0153	0.605	1
Echinococcus multilocularis	lamin dm0	0.0028	0.0581	0.037
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0355	0.1351
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0283	0.0436
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0022	0.0283	0.0436
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0022	0.0283	0.0436
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0355	0.0548
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.1	0.3165
Echinococcus multilocularis	musashi	0.0028	0.0581	0.037
Mycobacterium tuberculosis	Conserved protein	0.0153	0.605	0.5904
Brugia malayi	Nuclear hormone receptor-like 1	0.0022	0.0283	0.0436
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0038	0.1	0.1542
Brugia malayi	intermediate filament protein	0.0028	0.0581	0.0895
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0581	0.0895
Echinococcus granulosus	Transglutaminase	0.0153	0.605	0.7163
Trypanosoma brucei	hypothetical protein, conserved	0.0038	0.1	0.4089
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0355	0.1351
Giardia lamblia	Hypothetical protein	0.0153	0.605	1
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.007	0.2392	0.3688
Brugia malayi	beta-lactamase	0.0038	0.1	0.1542
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1	0.1542
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.007	0.2392	1
Mycobacterium ulcerans	hypothetical protein	0.0153	0.605	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0022	0.0283	0.0436
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0355	0.0548
Mycobacterium tuberculosis	Conserved protein	0.0038	0.1	0.0668
Mycobacterium tuberculosis	Probable esterase LipL	0.0038	0.1	0.0668
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0023	0.0355	0.009
Mycobacterium leprae	Conserved hypothetical protein	0.0153	0.605	1
Mycobacterium tuberculosis	Conserved protein	0.0038	0.1	0.0668
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0153	0.605	0.5904
Mycobacterium ulcerans	beta-lactamase	0.0038	0.1	0.1132
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0283	0.0436
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0023	0.0355	0.009
Echinococcus granulosus	dna polymerase kappa	0.0023	0.0355	0.009
Mycobacterium ulcerans	lipase LipD	0.0038	0.1	0.1132
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0022	0.0283	0.0436
Mycobacterium tuberculosis	Hypothetical protein	0.0153	0.605	0.5904
Trichomonas vaginalis	peptide N-glycanase, putative	0.0153	0.605	1
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0023	0.0355	0.009
Loa Loa (eye worm)	beta-lactamase	0.0038	0.1	0.1542
Trypanosoma brucei	unspecified product	0.0023	0.0355	0.1351
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.007	0.2392	0.262
Onchocerca volvulus		0.0038	0.1	0.1244
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0355	0.1351
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.1	0.1132
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1	0.1542
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0022	0.0283	0.0436
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0022	0.0283	0.0436
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0283	0.0436
Mycobacterium tuberculosis	Probable lipase LipE	0.0038	0.1	0.0668
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.1	0.0891
Loa Loa (eye worm)	hypothetical protein	0.0163	0.6486	1
Echinococcus granulosus	intermediate filament protein	0.0028	0.0581	0.037
Schistosoma mansoni	DNA polymerase eta	0.0023	0.0355	0.009
Echinococcus multilocularis	muscleblind protein	0.0163	0.6486	0.7706
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0022	0.0283	0.0436
Echinococcus granulosus	beta LACTamase domain containing family member	0.0038	0.1	0.0891
Brugia malayi	Thioredoxin family protein	0.0153	0.605	0.9327
Trypanosoma brucei	DNA polymerase eta, putative	0.0023	0.0355	0.1351
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0355	0.0548
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0022	0.0283	0.0436
Mycobacterium leprae	Conserved hypothetical protein	0.0153	0.605	1
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.007	0.2392	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0355	0.1351
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0038	0.1	0.0668
Trichomonas vaginalis	esterase, putative	0.0038	0.1	0.1132
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.007	0.2392	1
Mycobacterium ulcerans	hypothetical protein	0.0153	0.605	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0283	0.0436
Schistosoma mansoni	lamin	0.0028	0.0581	0.037
Loa Loa (eye worm)	hypothetical protein	0.0163	0.6486	1
Echinococcus multilocularis	Transglutaminase	0.0153	0.605	0.7163
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0022	0.0283	0.0436
Echinococcus multilocularis	dna polymerase kappa	0.0023	0.0355	0.009
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0022	0.0283	0.0436
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0038	0.1	0.1542
Brugia malayi	nuclear receptor NHR-88	0.0022	0.0283	0.0436
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0022	0.0283	0.0436
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0355	0.1351
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0023	0.0355	0.009
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0153	0.605	0.5904
Echinococcus multilocularis	lamin	0.0028	0.0581	0.037
Mycobacterium tuberculosis	Probable lipase LipD	0.0038	0.1	0.0668
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1	0.1542
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0355	0.1351
Onchocerca volvulus		0.0153	0.605	1
Schistosoma mansoni	hypothetical protein	0.0153	0.605	0.7163
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0355	0.1351
Mycobacterium tuberculosis	Conserved protein	0.0038	0.1	0.0668
Loa Loa (eye worm)	MH2 domain-containing protein	0.013	0.5049	0.7785
Plasmodium vivax	hypothetical protein, conserved	0.0038	0.1	0.5
Brugia malayi	beta-lactamase family protein	0.0038	0.1	0.1542
Onchocerca volvulus		0.0038	0.1	0.1244
Brugia malayi	Muscleblind-like protein	0.0163	0.6486	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0283	0.0436
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0283	0.0436
Onchocerca volvulus		0.0028	0.0581	0.0517
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.1	0.1132
Mycobacterium ulcerans	esterase/lipase LipP	0.0038	0.1	0.1132
Schistosoma mansoni	hypothetical protein	0.0205	0.8333	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0038	0.1	0.0668
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0038	0.1	0.0891
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0355	0.1351
Brugia malayi	nuclear hormone receptor	0.0022	0.0283	0.0436
Mycobacterium ulcerans	hypothetical protein	0.0038	0.1	0.1132
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1	0.1542
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.007	0.2392	0.262
Echinococcus granulosus	geminin	0.0205	0.8333	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1	0.1542
Echinococcus granulosus	muscleblind protein	0.0163	0.6486	0.7706
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0581	0.037
Mycobacterium tuberculosis	Probable hydrolase	0.0038	0.1	0.0668
Brugia malayi	steroid hormone receptor	0.0022	0.0283	0.0436
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0022	0.0283	0.0436
Echinococcus multilocularis	geminin	0.0205	0.8333	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0023	0.0355	0.0548
Mycobacterium ulcerans	transglutaminase family protein	0.0153	0.605	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0355	0.1351
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0038	0.1	0.0668
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.1	0.1132
Brugia malayi	Steroid receptor seven-up type 2	0.0022	0.0283	0.0436
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0022	0.0283	0.0436
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0581	0.0895
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0022	0.0283	0.0436
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0022	0.0283	0.0436
Onchocerca volvulus		0.0028	0.0581	0.0517
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0022	0.0283	0.0436
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0022	0.0283	0.0436
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0355	0.1351
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0558	0.086
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.1	0.0891
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.1	0.1132
Schistosoma mansoni	hypothetical protein	0.0205	0.8333	1
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.007	0.2392	0.262
Echinococcus multilocularis	transcription factor Dp 1	0.004	0.1102	0.1018
Echinococcus granulosus	dna polymerase eta	0.0023	0.0355	0.009
Leishmania major	hypothetical protein, conserved	0.0038	0.1	0.3165
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.1	0.1132
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.1	0.3165
Loa Loa (eye worm)	steroid hormone receptor	0.0022	0.0283	0.0436
Mycobacterium tuberculosis	Long conserved protein	0.0153	0.605	0.5904
Loa Loa (eye worm)	transcription factor SMAD2	0.013	0.5049	0.7785
Brugia malayi	beta-lactamase family protein	0.0038	0.1	0.1542
Onchocerca volvulus		0.0038	0.1	0.1244
Mycobacterium ulcerans	putative transglutaminase-like protein	0.0153	0.605	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0283	0.0436
Brugia malayi	MH2 domain containing protein	0.013	0.5049	0.7785
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0022	0.0283	0.0436
Echinococcus multilocularis	muscleblind protein 1	0.0163	0.6486	0.7706
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0022	0.0283	0.0436
Schistosoma mansoni	lamin	0.0028	0.0581	0.037
Echinococcus granulosus	transcription factor Dp 1	0.004	0.1102	0.1018
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.007	0.2392	1
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.007	0.2392	1
Brugia malayi	ecdysteroid receptor	0.0022	0.0283	0.0436

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	7.3078 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL2135982

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1708649